MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00448765

Type: Neutral
Formula: C₁₃H₁₄O

SMILES:

OC(C)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C13H14O/c1-13(2,14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0193 kcal/mol

Physical Properties
Molecular Weight: 186.254 g/mol	logS: -3.6882	SlogP: 3.3787	Reactive groups: 0

Topological Properties
Globularity: 0.13308	Sterimol/B1: 2.37305	Sterimol/B2: 3.98727	Sterimol/B3: 4.86646
Sterimol/B4: 6.04787	Sterimol/L: 10.6292

Surface and Volume Properties
Accessible surface: 384.781	Positive charged surface: 221.769	Negative charged surface: 154.132	Volume: 197.5
Hydrophobic surface: 314.138	Hydrophilic surface: 70.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.